2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide

C23H37IN4O3 — CID 111269618

About 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide (PubChem CID 111269618) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111269618
• Molecular Formula: C23H37IN4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)CC1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C23H36N4O3.HI/c1-4-24-23(26-11-10-25-22(28)13-17-7-5-6-8-17)27-12-9-18-14-20(29-2)21(30-3)15-19(18)16-27;/h14-15,17H,4-13,16H2,1-3H3,(H,24,26)(H,25,28);1H
• InChIKey: XFSXPBBGFQTYJE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide (CID 111269618) is 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide.

What is the SMILES notation for 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide?

The canonical SMILES for 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCNC(=O)CC1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide?

The InChIKey is XFSXPBBGFQTYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-4-24-23(26-11-10-25-22(28)13-17-7-5-6-8-17)27-12-9-18-14-20(29-2)21(30-3)15-19(18)16-27;/h14-15,17H,4-13,16H2,1-3H3,(H,24,26)(H,25,28);1H.

What are the key properties of 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide?

2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111269618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).